################################################################### # If you used Vina-GPU in your work, please cite: # # # # Tang, S.; Chen, R.; Lin, M.; Lin, Q.; Zhu, Y.; Ding, J.; Hu, H.;# # Ling, M.; Wu, J. Accelerating AutoDock Vina with GPUs. # # Molecules 2022, 27, 3041. # # https://doi.org/10.3390/molecules27093041 # # # # And also the origin AutoDock Vina paper: # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # ################################################################### WARNING: The search space volume > 27000 Angstrom^3 (See FAQ) Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -1379941131 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -5.8 0.000 0.000 2 -5.8 27.196 33.439 3 -5.7 25.887 30.269 4 -5.6 24.883 30.152 5 -5.6 11.538 15.020 6 -5.5 23.666 28.449 7 -5.3 24.001 27.983 8 -5.3 5.244 12.325 9 -5.3 4.710 11.329 10 -5.3 25.087 28.858 11 -5.2 3.092 10.950 12 -5.2 22.241 26.704 13 -5.2 7.341 11.789 14 -5.2 2.894 6.487 15 -5.1 26.195 28.992 16 -5.1 25.153 30.700 17 -5.1 4.560 11.624 18 -5.0 24.288 28.506 19 -5.0 20.757 27.222 20 -4.9 25.835 29.513 Writing output ... done.